ISDA: 7K6S

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VYM

IUPAC Name: (7-amino-3,4-dihydroquinolin-1(2H)-yl)(cyclopropyl)methanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(C1CC1)N1CCCc2ccccc21

InChI: InChI=1S/C13H15NO/c15-13(11-7-8-11)14-9-3-5-10-4-1-2-6-12(10)14/h1-2,4,6,11H,3,5,7-9H2

InChI Key: QTRLWGAUZFYWKQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H16 N2 O

Molecular weight: 216.279

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(7-amino-3,4-dihydroquinolin-1(2H)-yl)(cyclopropyl)methanone
OpenEye OEToolkits	2.0.7	(7-azanyl-3,4-dihydro-2~{H}-quinolin-1-yl)-cyclopropyl-methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C1CC1)(=O)N3CCCc2ccc(cc23)N
InChI	InChI	1.03	InChI=1S/C13H16N2O/c14-11-6-5-9-2-1-7-15(12(9)8-11)13(16)10-3-4-10/h5-6,8,10H,1-4,7,14H2
InChIKey	InChI	1.03	ZNDAWHMDCROZJT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc2CCCN(C(=O)C3CC3)c2c1
SMILES	CACTVS	3.385	Nc1ccc2CCCN(C(=O)C3CC3)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1N)N(CCC2)C(=O)C3CC3
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1N)N(CCC2)C(=O)C3CC3

Chemical Database Mapping